Experiment: 2LJZ

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	1 mM [U-100% 15N] E6	90% H2O/10% D2O	50 mM NaCl	6.8	ambient	286
2	2D 1H-13C HSQC aliphatic	1 mM [U-100% 13C; U-100% 15N] E6	90% H2O/10% D2O	50 mM NaCl	6.8	ambient	286
3	2D 1H-13C HSQC aromatic	1 mM [U-100% 13C; U-100% 15N] E6	90% H2O/10% D2O	50 mM NaCl	6.8	ambient	286
4	3D HNCA	1 mM [U-100% 13C; U-100% 15N] E6	90% H2O/10% D2O	50 mM NaCl	6.8	ambient	286
5	3D HNCACB	1 mM [U-100% 13C; U-100% 15N] E6	90% H2O/10% D2O	50 mM NaCl	6.8	ambient	286
6	3D HN(CO)CA	1 mM [U-100% 13C; U-100% 15N] E6	90% H2O/10% D2O	50 mM NaCl	6.8	ambient	286
7	3D HBHA(CO)NH	1 mM [U-100% 13C; U-100% 15N] E6	90% H2O/10% D2O	50 mM NaCl	6.8	ambient	286
8	3D HCCH-TOCSY	1 mM [U-100% 13C; U-100% 15N] E6	90% H2O/10% D2O	50 mM NaCl	6.8	ambient	286
9	3D HCCH-COSY	1 mM [U-100% 13C; U-100% 15N] E6	90% H2O/10% D2O	50 mM NaCl	6.8	ambient	286
10	3D 1H-15N NOESY	1 mM [U-100% 13C; U-100% 15N] E6	90% H2O/10% D2O	50 mM NaCl	6.8	ambient	286
11	3D 1H-13C NOESY aliphatic	1 mM [U-100% 13C; U-100% 15N] E6	90% H2O/10% D2O	50 mM NaCl	6.8	ambient	286
12	2D 1H-1H NOESY	1 mM E6	90% H2O/10% D2O	50 mM NaCl	6.8	ambient	286
13	2D 1H-1H NOESY	1 mM E6	90% H2O/10% D2O	50 mM NaCl	6.8	ambient	286

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	DRX	600
2	Bruker	AVANCE	950

NMR Refinement
Method	Details	Software
simulated annealing		TopSpin

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	100
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Additional NMR Experimental Information
Details	The structure was determined using noe and dihedral angle restraints

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	TopSpin	2.1	Bruker Biospin
2	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
3	data analysis	CARA	1.8.3	Keller and Wuthrich
4	peak picking	ATNOS/CANDID		Herrmann, Guntert and Wuthrich
5	automatic noe assignment	ATNOS/CANDID		Herrmann, Guntert and Wuthrich
6	structure solution	X-PLOR NIH		Schwieters, Kuszewski, Tjandra and Clore
7	refinement	X-PLOR NIH		Schwieters, Kuszewski, Tjandra and Clore

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM133198.